dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate

C10H13Li2N5O11P2 — CID 169493921

About dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate

dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate (PubChem CID 169493921) has the molecular formula C10H13Li2N5O11P2 and a molecular weight of 464.99 g/mol. Its IUPAC name is dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate.

Molecular Properties

• Compound Name: dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate
• PubChem CID: 169493921
• Molecular Formula: C10H13Li2N5O11P2
• Molecular Weight: 464.99 g/mol
• Exact Mass: 465.07
• IUPAC Name: dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate
• SMILES: N[13c]1n[13c]2[13c](n[13cH]n2[13C@@H]2O[13C@H]([13CH2]OP(=O)(O)OP(=O)([O-])[O-])[13CH](O)[13C@@H]2O)[13c](=O)[nH]1.[Li+].[Li+]
• InChI: InChI=1S/C10H15N5O11P2.2Li/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5?,6+,9-;;/m1../s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
• InChIKey: AYHHBIHQJFJWSB-NBLUMDJUSA-L
• XLogP: -9.71
• TPSA: 258.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.99
LogP ≤ 5	-9.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate?

The IUPAC name of dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate (CID 169493921) is dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate.

What is the SMILES notation for dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate?

The canonical SMILES for dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate is N[13c]1n[13c]2[13c](n[13cH]n2[13C@@H]2O[13C@H]([13CH2]OP(=O)(O)OP(=O)([O-])[O-])[13CH](O)[13C@@H]2O)[13c](=O)[nH]1.[Li+].[Li+].

What is the InChIKey of dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate?

The InChIKey is AYHHBIHQJFJWSB-NBLUMDJUSA-L. The full InChI is InChI=1S/C10H15N5O11P2.2Li/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18);;/q;2*+1/p-2/t3-,5?,6+,9-;;/m1../s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1;;.

What are the key properties of dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate?

dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate has a molecular weight of 464.99 g/mol, XLogP of -9.71, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate is sourced from PubChem (CID 169493921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).